Information card for entry 2006503

Structure parameters

• Common name: compound (1)
• Chemical name: 13^1^-Deoxo-17-depropionic acid-17-propionyl-phytochlorin
• Formula: C33 H40 N4
• Calculated formula: C33 H40 N4
• SMILES: N1C2=CC3=NC(=C4CCc5c(c([nH]c45)C=C4N=C(C=C1C(=C2C)CC)C(=C4CC)C)C)C(C3C)CCC
• Title of publication: Structure and Conformation of Photosynthetic Pigments and Related Compounds. 10. Comparison of a Phytochlorin and Phytoporphyrin Derived from Chlorophyll <i>a</i>
• Authors of publication: Senge, Mathias O.; Smith, Kevin M.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 9
• Pages of publication: 1314 - 1318
• a: 7.875 ± 0.003 Å
• b: 24.756 ± 0.01 Å
• c: 14.582 ± 0.006 Å
• α: 90°
• β: 104.26 ± 0.03°
• γ: 90°
• Cell volume: 2755.2 ± 1.9 ų
• Cell temperature: 126 ± 2 K
• Ambient diffraction temperature: 126 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0824
• Residual factor for significantly intense reflections: 0.0576
• Weighted residual factors for all reflections: 0.1397
• Weighted residual factors for significantly intense reflections: 0.1257
• Goodness-of-fit parameter for all reflections: 1.022
• Goodness-of-fit parameter for significantly intense reflections: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No